Dear Matt and Community, I am having a problem related to a specific .inp file when I am trying to generate the inp file from its corresponding cif with feff8. I am attaching the .cif and feff.inp.
The error I am getting is the following:
''
Calculating potentials ...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
muffin tin radii and interstitial parameters
: ipot, Norman radius, Muffin tin radius, Overlap
0 1.49498E+00 1.39776E+00 1.15000E+00
1 1.20678E+00 8.53844E-01 1.15000E+00
2 1.56883E+00 1.42805E+00 1.15000E+00
tell authors to INCREASE NOVP
''
I did try to run the same cif using ARTEMIS and it worked wo any issues using
the feff6L instead of version 8.
Thus, I tried to use the new Larixite ciff2feffinp module and use the feff6L
instead of version 8 but I noticed this is not installed yet.
I also found that a similar issue has previously been documented but I didn't
find any clear answers in there.
https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/feff/feffusers/msg00255.html__;!!G_uCfscf7eWS!d4zCEY4ekn5zZel7Bu4LVMYWoUXb0ztBEVVdZtvXcqAiiCGMkRPs5D8XlhasK96Dh4qDBC_f6dhx-e5ZHS0gvof8CvZVJKY$
Any suggestions will be tremendously appreciated.
Thank you very much.
Dr. Anis Attiaoui,
Stanford University, GLAM
Dept. Material Science and Engineering,
McCullough Building,
476 Lomita Mall, Stanford
California, USA, 94305
Office/shipping: McC-203
Tel: +1(650)485-0501
Web:
https://urldefense.us/v3/__https://mcintyre.stanford.edu__;!!G_uCfscf7eWS!d4zCEY4ekn5zZel7Bu4LVMYWoUXb0ztBEVVdZtvXcqAiiCGMkRPs5D8XlhasK96Dh4qDBC_f6dhx-e5ZHS0gvof8VspWhzc$
<https://urldefense.us/v3/__https://mcintyre.stanford.edu/__;!!G_uCfscf7eWS!d4zCEY4ekn5zZel7Bu4LVMYWoUXb0ztBEVVdZtvXcqAiiCGMkRPs5D8XlhasK96Dh4qDBC_f6dhx-e5ZHS0gvof8gJt6uVY$
>
feff_sherlock.inp
Description: feff_sherlock.inp
cutoff_Sn=91.cif
Description: cutoff_Sn=91.cif
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